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Compound Detail

CHEMBL1094209

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OC(c1ccnc(Cl)c1)(c1ccc2c(cnn2-c2ccc(F)cc2)c1)C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1094209
Phase Preclinical
Structure Type MOL
InChI Key HOMRLSWXGFQYGM-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
19
Publications
0
Known Names

Molecular Properties

421.8
MW (Da)
5.01
ALogP
4
HBA
1
HBD
50.9
PSA (Ų)
0.37
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H12ClF4N3O
MW 421.78
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -1.34

Activity Summary

EC50 1 meas. best 6.2
IC50 1 meas. best 7.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glucocorticoid receptor
CHEMBL2034
 IC50 7.85 7.85 14.0 1
Glucocorticoid receptor
CHEMBL2034
 EC50 6.2 6.2 627.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glucocorticoid receptor IC50 = 14.0 nM 7.85 Binding affinity to human glucocorticoid receptor by fluorescence polarization c... 20427184
Glucocorticoid receptor EC50 = 627.0 nM 6.2 Agonist activity at glucocorticoid receptor in human fibroblast assessed as inhi... 20427184

Literature References

PubMed DOI Target Context # Activities
20427184 10.1016/j.bmcl.2010.04.012 Unchecked 17
20427184 10.1016/j.bmcl.2010.04.012 Glucocorticoid receptor 6
20427184 10.1016/j.bmcl.2010.04.012 Voltage-gated inwardly rectifying potassium channel KCNH2 2
20427184 10.1016/j.bmcl.2010.04.012 Adenosine receptor A2a 1
20427184 10.1016/j.bmcl.2010.04.012 Alpha-1A adrenergic receptor 1
20427184 10.1016/j.bmcl.2010.04.012 Alpha-1B adrenergic receptor 1
20427184 10.1016/j.bmcl.2010.04.012 Alpha-2A adrenergic receptor 1
20427184 10.1016/j.bmcl.2010.04.012 Beta-1 adrenergic receptor 1
20427184 10.1016/j.bmcl.2010.04.012 Beta-2 adrenergic receptor 1
20427184 10.1016/j.bmcl.2010.04.012 Adenosine receptor A1 1
20427184 10.1016/j.bmcl.2010.04.012 D(1A) dopamine receptor 1
20427184 10.1016/j.bmcl.2010.04.012 D(2) dopamine receptor 1
20427184 10.1016/j.bmcl.2010.04.012 Histamine H1 receptor 1
20427184 10.1016/j.bmcl.2010.04.012 Muscarinic acetylcholine receptor M2 1
20427184 10.1016/j.bmcl.2010.04.012 Muscarinic acetylcholine receptor M3 1
20427184 10.1016/j.bmcl.2010.04.012 Mu-type opioid receptor 1
20427184 10.1016/j.bmcl.2010.04.012 Prostaglandin E2 receptor EP4 subtype 1
20427184 10.1016/j.bmcl.2010.04.012 Sigma non-opioid intracellular receptor 1 1
20427184 10.1016/j.bmcl.2010.04.012 Sodium-dependent noradrenaline transporter 1

Data from ChEMBL 36 via Core Engine